methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol

C21H27NO5S — CID 88618682

IUPACmethanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)(=O)O.Cc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO2.CH4O3S/c1-14-15-7-3-5-9-17(15)19(11-21-20(2,12-22)13-23)18-10-6-4-8-16(14)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXLNKFUGAXXEVHK-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.64
Rot. Bonds5

About methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol

methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol (PubChem CID 88618682) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol
PubChem CID88618682
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)(=O)O.Cc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO2.CH4O3S/c1-14-15-7-3-5-9-17(15)19(11-21-20(2,12-22)13-23)18-10-6-4-8-16(14)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXLNKFUGAXXEVHK-UHFFFAOYSA-N
XLogP2.64
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

773U82 Hydrochloride
CID 3024572
Crisnatol
CID 57062
1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (1:1)
CID 57061
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-((1-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149669
1,3-Propanediol, 2-((2-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149675
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 150409
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol?
The IUPAC name of methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol (CID 88618682) is methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol?
The canonical SMILES for methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol is CS(=O)(=O)O.Cc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.
What is the InChIKey of methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol?
The InChIKey is XLNKFUGAXXEVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.CH4O3S/c1-14-15-7-3-5-9-17(15)19(11-21-20(2,12-22)13-23)18-10-6-4-8-16(14)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol?
methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol has a molecular weight of 405.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 88618682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).